Cordianol C
PubChem CID: 21590011
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| Compound Synonyms | CORDIANOL C, (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-((E)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl)-9,10,14,14-tetramethyl-16-oxapentacyclo(13.2.2.01,13.02,10.05,9)nonadecane-3,15-diol, (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol, CHEMBL468458, 263723-42-8 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 944.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(E)-4,5-dihydroxy-6-methoxy-6-methylhept-2-en-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C31H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANFJBMXRWPPYJK-AFPDNCCGSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -4.345 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.953 |
| Compound Name | Cordianol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 520.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.661856200000003 |
| Inchi | InChI=1S/C31H52O6/c1-18(15-22(33)25(34)27(4,5)36-8)19-9-11-28(6)20(19)16-21(32)24-29(28,7)12-10-23-26(2,3)31(35)14-13-30(23,24)17-37-31/h15,19-25,32-35H,9-14,16-17H2,1-8H3/b18-15+/t19-,20-,21-,22?,23+,24+,25?,28-,29-,30-,31+/m1/s1 |
| Smiles | C/C(=C\C(C(C(C)(C)OC)O)O)/[C@H]1CC[C@@]2([C@@H]1C[C@H]([C@H]3[C@]2(CC[C@@H]4[C@]35CC[C@@](C4(C)C)(OC5)O)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cordia Multispicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all